
 CHEMBL378837

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.1815    0.2245   -3.7931 C   0  0  0  0  0
    2.7419    0.8308   -2.6146 N   0  0  0  0  0
    4.1068    0.9782   -2.4709 C   0  0  0  0  0
    4.8975    0.7005   -3.3721 O   0  0  0  0  0
    4.5340    1.6496   -1.1498 C   0  0  0  0  0
    5.8710    1.0917   -0.6265 C   0  0  0  0  0
    5.8496   -0.3787   -0.2709 C   0  0  0  0  0
    6.2619   -1.3316   -1.2156 C   0  0  0  0  0
    6.3018   -2.7011   -0.9076 C   0  0  0  0  0
    6.7251   -3.6451   -1.8537 C   0  0  0  0  0
    6.7825   -5.0025   -1.5312 C   0  0  0  0  0
    6.4145   -5.4281   -0.2584 C   0  0  0  0  0
    5.9825   -4.4983    0.6906 C   0  0  0  0  0
    5.9179   -3.1282    0.3801 C   0  0  0  0  0
    5.4883   -2.1745    1.3186 C   0  0  0  0  0
    5.4508   -0.8133    0.9954 C   0  0  0  0  0
    4.5872    3.1160   -1.3984 N   0  0  0  0  0
    5.7253    3.6458   -2.1841 C   0  0  0  0  0
    5.5488    5.0979   -2.6379 C   0  0  0  0  0
    5.0948    5.8765   -1.4954 N   0  0  0  0  0
    3.7258    5.4725   -1.1271 C   0  0  0  0  0
    3.6483    3.9533   -0.7736 C   0  0  0  0  0
    2.6970    3.4877   -0.1417 O   0  0  0  0  0
    2.9790    6.4011   -0.1476 C   0  0  0  0  0
    3.0491    7.8676   -0.5924 C   0  0  0  0  0
    2.2244    8.7985    0.2942 C   0  0  0  0  0
    2.3938   10.1548   -0.2231 N   0  0  0  0  0
    1.7741   11.1151    0.3485 C   0  0  0  0  0
    0.9425   11.1020    1.4117 N   0  0  0  0  0
    1.9058   12.3736   -0.1229 N   0  0  0  0  0
    6.0023    6.1437   -0.4549 C   0  0  0  0  0
    5.6894    5.9515    0.7229 O   0  0  0  0  0
    7.3855    6.7736   -0.8160 C   0  0  0  0  0
    8.0487    7.2732    0.4954 C   0  0  0  0  0
    9.4161    7.9069    0.3400 C   0  0  0  0  0
   10.5482    7.2668    0.8741 C   0  0  0  0  0
   11.8115    7.8473    0.7581 C   0  0  0  0  0
   11.9444    9.0690    0.1123 C   0  0  0  0  0
   10.8380    9.7196   -0.4219 C   0  0  0  0  0
    9.5720    9.1401   -0.3087 C   0  0  0  0  0
   13.1558    9.6307    0.0067 F   0  0  0  0  0
    8.2564    5.7978   -1.5208 N   0  0  0  0  0
    1.0983    0.1528   -3.6746 H   0  0  0  0  0
    2.6097   -0.7737   -3.9238 H   0  0  0  0  0
    2.4249    0.8371   -4.6654 H   0  0  0  0  0
    2.1270    1.2184   -1.9062 H   0  0  0  0  0
    3.7619    1.4335   -0.4013 H   0  0  0  0  0
    6.1737    1.6600    0.2639 H   0  0  0  0  0
    6.6751    1.2523   -1.3561 H   0  0  0  0  0
    6.5683   -1.0001   -2.2066 H   0  0  0  0  0
    7.0183   -3.3296   -2.8535 H   0  0  0  0  0
    7.1168   -5.7234   -2.2724 H   0  0  0  0  0
    6.4635   -6.4829   -0.0025 H   0  0  0  0  0
    5.6993   -4.8503    1.6795 H   0  0  0  0  0
    5.1875   -2.4866    2.3161 H   0  0  0  0  0
    5.1267   -0.0975    1.7499 H   0  0  0  0  0
    5.8834    3.0156   -3.0633 H   0  0  0  0  0
    6.6083    3.5633   -1.5425 H   0  0  0  0  0
    6.4537    5.5046   -3.0828 H   0  0  0  0  0
    4.7819    5.1563   -3.4204 H   0  0  0  0  0
    3.1468    5.5462   -2.0612 H   0  0  0  0  0
    3.3564    6.2972    0.8748 H   0  0  0  0  0
    1.9271    6.0901   -0.1016 H   0  0  0  0  0
    2.6996    7.9541   -1.6291 H   0  0  0  0  0
    4.0898    8.2134   -0.5856 H   0  0  0  0  0
    2.5818    8.7330    1.3283 H   0  0  0  0  0
    1.1697    8.5014    0.2614 H   0  0  0  0  0
    0.9824   10.2503    1.9567 H   0  0  0  0  0
    1.0642   11.9173    2.0015 H   0  0  0  0  0
    2.3975   12.3538   -1.0110 H   0  0  0  0  0
    1.0138   12.8423   -0.2204 H   0  0  0  0  0
    7.1999    7.6307   -1.4752 H   0  0  0  0  0
    8.1265    6.4381    1.2057 H   0  0  0  0  0
    7.3923    8.0074    0.9824 H   0  0  0  0  0
   10.4504    6.3143    1.3924 H   0  0  0  0  0
   12.6871    7.3593    1.1741 H   0  0  0  0  0
   10.9681   10.6780   -0.9140 H   0  0  0  0  0
    8.7101    9.6647   -0.7149 H   0  0  0  0  0
    8.3627    6.1145   -2.4859 H   0  0  0  0  0
    9.2045    5.8652   -1.1454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 20 21  1  0  0  0
 20 31  1  0  0  0
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 21 24  1  0  0  0
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 42 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL378837

>  <PubChem CID>
44415912

>  <Formula>
C31H38FN7O3

>  <Molecular Weight>
575.689000

>  <IUPAC Name>
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC(=O)C(CC1=CC2=CC=CC=C2C=C1)N3CCN(C(C3=O)CCCN=C(N)N)C(=O)C(CC4=CC=C(C=C4)F)N

>  <Isomeric SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N3CCN([C@H](C3=O)CCCN=C(N)N)C(=O)[C@@H](CC4=CC=C(C=C4)F)N

>  <InChI Std. ID>
InChI=1S/C31H38FN7O3/c1-36-28(40)27(19-21-8-11-22-5-2-3-6-23(22)17-21)39-16-15-38(26(30(39)42)7-4-14-37-31(34)35)29(41)25(33)18-20-9-12-24(32)13-10-20/h2-3,5-6,8-13,17,25-27H,4,7,14-16,18-19,33H2,1H3,(H,36,40)(H4,34,35,37)/t25-,26+,27+/m1/s1

>  <InChI Key>
BACKPKKWDGBCRT-PVHODMMVSA-N

